CRYSTAL AND MOLECULAR-STRUCTURE OF N-(FERROCENYLCARBONYL)-N'-NAPHTHYL THIOUREA

The crystal structure of the title compound is monoclinic, space group C2/c with unit cell parameters of a = 38.703(3), b = 12.989(2), c = 15.271(4) Angstrom, beta = 95.48(2)degrees, V = 7643(4) Angstrom(3), M(r) = 414.31, Z = 16, D-x = 1.44 g/cm(3), mu = 9.06 cm(-1), F(000)= 3424. The final refinement converges with R = 0.047 and R(w) = 0.050 for 2410 observed independent reflections. In this crystal, there are two independent molecules in an asymmetric unit each in a different conformation, both having intramolecular hydrogen bonding between the amino and carbonyl groups of -NH-C(S)-NH-C(O)- This group forms a planar six-membered ring parallel to the Cp ring of the ferrocene moiety, but the dihedral angles between the planar six-membered ring and the naphthyl ring differ. One is 45.3 degrees, designated as endo form, and the other 81.6 degrees, the exo form.